TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 403.863 | Formula: C19H22ClN5O3
H donors: 5 H acceptors: 4 LogP: 1.93 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CNCCNc1ccc2c3c1c(=O)c1c(O)ccc(c1c3nn2CCN)O.Cl
InChi: 1S/C19H21N5O3.ClH/c1-21-7-8-22-10-2-3-11-15-14(10)19(27)17-13(26)5-4-12(25)16(17)18(15)23-24(11)9-6-20;/h2-5,21-22,25-26H,6-9,20H2,1H3;1H
InChiKey: QNNVUDHELWMVAL-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	transient receptor potential gamma protein	0.0109	0.7011	0.7011
Echinococcus granulosus	GPCR family 2	0.0033	0.1198	0.1198
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0	0.5
Echinococcus multilocularis	muscleblind protein 1	0.0148	1	1
Schistosoma mansoni	transient receptor potential channel	0.0072	0.4176	0.5956
Echinococcus granulosus	TRP transient receptor potential channel	0.0041	0.1751	0.1751
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0018	0	0.5
Echinococcus multilocularis	transient receptor potential ion channel A	0.0105	0.6732	0.6732
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.1198	0.1198
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0105	0.673	0.673
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.2583	0.2583
Echinococcus multilocularis	GPCR, family 2	0.0033	0.1198	0.1198
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.1198	0.1198
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0018	0	0.5
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0041	0.1751	0.1751
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.2583	0.2583
Schistosoma mansoni	hypothetical protein	0.0072	0.4169	0.5947
Echinococcus granulosus	transient receptor potential ion channel A	0.0105	0.6732	0.6732
Echinococcus multilocularis	short transient receptor potential channel 6	0.0072	0.4176	0.4176
Schistosoma mansoni	transient receptor potential channel	0.0072	0.4176	0.5956
Loa Loa (eye worm)	hypothetical protein	0.0148	1	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0018	0	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.1198	0.1708
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.1198	0.1198
Loa Loa (eye worm)	hypothetical protein	0.0109	0.7011	0.7011
Schistosoma mansoni	hypothetical protein	0.0033	0.1198	0.1708
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.673	0.673
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.1198	0.1198
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1198	0.1198
Echinococcus granulosus	short transient receptor potential channel 6	0.0072	0.4176	0.4176
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0018	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0072	0.4169	0.4169
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.2583	0.3685
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.4169	0.4169
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1472	0.1472
Schistosoma mansoni	transient receptor potential channel 4	0.0109	0.7011	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.673	0.673
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.2583	0.3685
Echinococcus granulosus	short transient receptor potential channel 6	0.0072	0.4176	0.4176
Schistosoma mansoni	transient receptor potential channel	0.0109	0.7011	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0018	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.2583	0.3685
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.1198	0.1198
Echinococcus granulosus	transient receptor potential gamma protein	0.0109	0.7011	0.7011
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.2583	0.2583
Echinococcus multilocularis	muscleblind protein	0.0148	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.673	0.673
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.2583	0.2583
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.2583	0.2583
Brugia malayi	Transient-receptor-potential like protein	0.0041	0.1751	0.1751
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0018	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0148	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.2583	0.2583
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.1198	0.1198
Echinococcus multilocularis	short transient receptor potential channel 6	0.0072	0.4176	0.4176
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.1198	0.1198
Schistosoma mansoni	hypothetical protein	0.0033	0.1198	0.1708
Schistosoma mansoni	hypothetical protein	0.0033	0.1198	0.1708
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3896	0.3896
Echinococcus granulosus	muscleblind protein	0.0148	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1751	0.1751

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.0000007 M	Tested in vitro against murine L1210 leukemia.	ChEMBL.	3806589

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	3806589

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL538981

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1030675